MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00010569

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6002 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.1442	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0170581	Sterimol/B1: 2.05584	Sterimol/B2: 2.37468	Sterimol/B3: 2.37595
Sterimol/B4: 5.54543	Sterimol/L: 14.176

Surface and Volume Properties
Accessible surface: 401.461	Positive charged surface: 279.592	Negative charged surface: 121.869	Volume: 180.75
Hydrophobic surface: 329.49	Hydrophilic surface: 71.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.